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CAS Number: 539-70-8
SMILES : CC(=CC(=O)CC(=C)C=C)C
CHEM :
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 197.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.594 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 79.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 165.2
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 87.21 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-004 atm-m3/mole (1.08E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.107E-004 atm-m3/mole (7.201E+001 Pa-m3/mole)
VP: 0.594 mm Hg (source: MPBPVP)
WS: 165 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -2.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.483
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6829
Biowin2 (Non-Linear Model) : 0.6041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8447 (weeks )
Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4703
Biowin6 (MITI Non-Linear Model): 0.4162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1301
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 72.7 Pa (0.545 mm Hg)
Log Koa (Koawin est ): 5.483
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.13E-008
Octanol/air (Koa) model: 7.46E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.49E-006
Mackay model : 3.3E-006
Octanol/air (Koa) model: 5.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 184.1825 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.697 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.793750 E-17 cm3/molecule-sec
Half-Life = 0.130 Days (at 7E11 mol/cm3)
Half-Life = 3.128 Hrs
Fraction sorbed to airborne particulates (phi):
2.4E-006 (Junge-Pankow, Mackay avg)
5.97E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128 L/kg (MCI method)
Log Koc: 2.107 (MCI method)
Koc : 702.2 L/kg (Kow method)
Log Koc: 2.846 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.723 (BCF = 52.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0372 days (HL = 0.9179 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.007 (BCF = 101.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.007 (BAF = 101.6)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 0.000106 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.02 hours
Half-Life from Model Lake : 190.3 hours (7.928 days)
Removal In Wastewater Treatment:
Total removal: 11.52 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.53 percent
Total to Air: 4.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.161 0.964 1000
Water 25.3 360 1000
Soil 74.3 720 1000
Sediment 0.175 3.24e+003 0
Persistence Time: 380 hr